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IBS-ZINC00338196

 MMsINC code: MMs01734935
Type: Neutral
Formula: C15H16O5
SMILES:   O1C2C(C(=C)C1=O)C(O)CC(=C1C2C(=CC1=O)CO)C
InChI:   InChI=1/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=68.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -1.63342  SlogP: 0.2829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129423  Sterimol/B1: 2.10508  Sterimol/B2: 2.66744  Sterimol/B3: 3.75757
  Sterimol/B4: 9.25671  Sterimol/L: 11.7636 
 
 Surface and Volume Properties
  Accessible surface: 456.387  Positive charged surface: 278.888  Negative charged surface: 177.499  Volume: 252.75
  Hydrophobic surface: 235.559  Hydrophilic surface: 220.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.